ergo
SCF::Options Member List
This is the complete list of members for
SCF::Options
, including all inherited members.
analyze_result_after_scf
SCF::Options
box_size_for_V_and_T
SCF::Options
break_on_energy_increase
SCF::Options
calculation_identifier
SCF::Options
checkpoint_IDstr
SCF::Options
cht_blocksize
SCF::Options
cht_leavesSizeMax
SCF::Options
compute_core_density
SCF::Options
compute_gradient_fixeddens
SCF::Options
convergence_threshold
SCF::Options
create_2el_integral_m_file
SCF::Options
create_basis_func_coord_file
SCF::Options
create_checkpoints
SCF::Options
create_mtx_file_H_core
SCF::Options
create_mtx_file_S
SCF::Options
create_mtx_files_D
SCF::Options
create_mtx_files_dipole
SCF::Options
create_mtx_files_F
SCF::Options
create_mtx_files_S_and_quit
SCF::Options
disturbedElementIndexVector
SCF::Options
do_acc_scan_J
SCF::Options
do_acc_scan_K
SCF::Options
do_acc_scan_Vxc
SCF::Options
do_f_thresh_verification
SCF::Options
do_report_density_diff
SCF::Options
eigensolver_accuracy
SCF::Options
eigensolver_maxiter
SCF::Options
eigenvectors_iterative_method
SCF::Options
eigenvectors_method
SCF::Options
electric_field
SCF::Options
electronic_temperature
SCF::Options
error_maxabs_for_diis
SCF::Options
force_restricted
SCF::Options
force_unrestricted
SCF::Options
gap_expected_lower_bound
SCF::Options
go_back_X_iter_proj_method
SCF::Options
image_view_axis
SCF::Options
jump_over_X_iter_proj_method
SCF::Options
max_no_of_diis_matrices
SCF::Options
max_number_of_iterations
SCF::Options
max_restart_count
SCF::Options
method_and_basis_set
SCF::Options
min_number_of_iterations
SCF::Options
no_of_careful_first_scf_steps
SCF::Options
no_of_core_electrons
SCF::Options
no_of_impr_req_for_diis
SCF::Options
no_of_threads_for_V
SCF::Options
number_of_occupied_eigenvectors
SCF::Options
number_of_unoccupied_eigenvectors
SCF::Options
Options
()
SCF::Options
inline
output_density_at_every_step
SCF::Options
output_density_images
SCF::Options
output_density_images_boxwidth
SCF::Options
output_density_images_only
SCF::Options
output_expected_values_pos_operator
SCF::Options
output_homo_and_lumo_eigenvectors
SCF::Options
output_mulliken_pop
SCF::Options
output_statistics_mfiles
SCF::Options
puri_compute_eigv_in_each_iteration
SCF::Options
puri_eig_acc_factor_for_guess
SCF::Options
purification_conv_limit
SCF::Options
purification_create_m_files
SCF::Options
purification_eigvalue_err_limit
SCF::Options
purification_ignore_failure
SCF::Options
purification_maxmul
SCF::Options
purification_stop_crit_norm
SCF::Options
purification_subspace_err_limit
SCF::Options
purification_truncation_norm
SCF::Options
purification_use_rand_perturbation_for_alleigsint
SCF::Options
purification_with_acceleration
SCF::Options
run_shift_and_square_method_on_F
SCF::Options
save_final_potential
SCF::Options
save_full_matrices_for_matlab
SCF::Options
save_permuted_F_matrix_in_bin
SCF::Options
scan_do_invcholfactor_transf
SCF::Options
scan_no_of_steps
SCF::Options
scan_start_thresh
SCF::Options
scan_step_factor
SCF::Options
sg_disturb_specific_elements
SCF::Options
shift_using_prev_density_matrix
SCF::Options
skip_H_core
SCF::Options
sparse_threshold_for_S
SCF::Options
sparse_threshold_for_Z
SCF::Options
spin_flip_atom_count
SCF::Options
starting_guess_disturbance
SCF::Options
starting_guess_spin_diff
SCF::Options
step_length_giveup
SCF::Options
step_length_start
SCF::Options
store_all_eigenvalues_to_file
SCF::Options
subspace_factor_dens
SCF::Options
subspace_factor_fock
SCF::Options
try_eigv_on_next_iteration_if_fail
SCF::Options
use_artificial_subspace_disturbances
SCF::Options
use_dft
SCF::Options
use_diag_guess_from_file
SCF::Options
use_diag_on_error
SCF::Options
use_diag_on_error_guess
SCF::Options
use_diagonalization
SCF::Options
use_diis_always
SCF::Options
use_new_stopping_criterion
SCF::Options
use_prev_vector_as_initial_guess
SCF::Options
use_simple_dense_H_core
SCF::Options
use_simple_starting_guess
SCF::Options
verify_gradient_fixeddens
SCF::Options
write_diag_dens_to_file
SCF::Options
write_guess_density_only
SCF::Options
write_overlap_matrix
SCF::Options
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